N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide

C28H28F3N3O4 — CID 46834741

IUPACN-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
SMILESCCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C28H28F3N3O4/c1-6-18-15-19(16(2)3)14-17(4)24(18)32-26(35)21-11-9-13-23(25(21)34(37)38)33(5)27(36)20-10-7-8-12-22(20)28(29,30)31/h7-16H,6H2,1-5H3,(H,32,35)
InChIKeyOMQYHHZEKBDYDL-UHFFFAOYSA-N
MW527.54 g/mol
LogP7.14
Rot. Bonds7

About N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide

N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide (PubChem CID 46834741) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
PubChem CID46834741
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC NameN-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
SMILESCCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C28H28F3N3O4/c1-6-18-15-19(16(2)3)14-17(4)24(18)32-26(35)21-11-9-13-23(25(21)34(37)38)33(5)27(36)20-10-7-8-12-22(20)28(29,30)31/h7-16H,6H2,1-5H3,(H,32,35)
InChIKeyOMQYHHZEKBDYDL-UHFFFAOYSA-N
XLogP7.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
CID 46833899
N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
CID 46834459
N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
CID 46833898
2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide
CID 46834182
N-(2-ethyl-6-methyl-4-nitrophenyl)-2-fluorobenzamide
CID 50880326
2-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)benzamide
CID 7899789
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(trifluoromethyl)benzamide
CID 27783992
3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 139713740
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
N-(2-ethyl-6-methylphenyl)-2-[methyl(methylsulfonyl)amino]benzamide
CID 958648

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
The IUPAC name of N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide (CID 46834741) is N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide is CCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccccc2C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
The InChIKey is OMQYHHZEKBDYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-6-18-15-19(16(2)3)14-17(4)24(18)32-26(35)21-11-9-13-23(25(21)34(37)38)33(5)27(36)20-10-7-8-12-22(20)28(29,30)31/h7-16H,6H2,1-5H3,(H,32,35).
What are the key properties of N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide has a molecular weight of 527.54 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide is sourced from PubChem (CID 46834741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).